2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

C32H40N6O2 — CID 59176517

About 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 59176517) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• PubChem CID: 59176517
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• SMILES: NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCC(O)CC3)c12)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C32H40N6O2/c33-15-3-4-18-37(29-11-5-7-23-8-6-16-35-31(23)29)21-27-32-26(12-17-34-27)25-9-1-2-10-28(25)38(32)22-30(40)36-19-13-24(39)14-20-36/h1-2,6,8-10,12,16-17,24,29,39H,3-5,7,11,13-15,18-22,33H2/t29-/m0/s1
• InChIKey: QRHNEAJSJWCSFE-LJAQVGFWSA-N
• XLogP: 4.19
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 59176517) is 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The canonical SMILES for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3CCC(O)CC3)c12)[C@H]1CCCc2cccnc21.

What is the InChIKey of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The InChIKey is QRHNEAJSJWCSFE-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40N6O2/c33-15-3-4-18-37(29-11-5-7-23-8-6-16-35-31(23)29)21-27-32-26(12-17-34-27)25-9-1-2-10-28(25)38(32)22-30(40)36-19-13-24(39)14-20-36/h1-2,6,8-10,12,16-17,24,29,39H,3-5,7,11,13-15,18-22,33H2/t29-/m0/s1.

What are the key properties of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 540.71 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 59176517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).